N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 361955
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(OC(CN(C1)CCNC(=O)c1nccnc1)C)ccc(c2)C
• Canonical SMILES: CC1CN(CCNC(=O)c2cnccn2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C18H22N4O2/c1-13-3-4-17-15(9-13)12-22(11-14(2)24-17)8-7-21-18(23)16-10-19-5-6-20-16/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,21,23)
• InChIKey: SUDTUVMWKBTWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazine-2-carboxamide
• 别名: N-[2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.5086355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1865187
• LogD (pH = 7.4): 1.1906842
• Log P: 1.3419855
• 摩尔折射率: 91.9332 cm^3
• 极化性: 35.256474 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.14
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4